methyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methyl-2-[2-[3-(oxolan-2-yl)propoxy]ethyl]but-3-enoate

C26H35NO5 — CID 126630142

IUPACmethyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methyl-2-[2-[3-(oxolan-2-yl)propoxy]ethyl]but-3-enoate
SMILESCOC(=O)C(C)(/C=C/c1ccc2ccc([C@@H](C)O)nc2c1)CCOCCCC1CCCO1
InChIInChI=1S/C26H35NO5/c1-19(28)23-11-10-21-9-8-20(18-24(21)27-23)12-13-26(2,25(29)30-3)14-17-31-15-4-6-22-7-5-16-32-22/h8-13,18-19,22,28H,4-7,14-17H2,1-3H3/b13-12+/t19-,22?,26?/m1/s1
InChIKeyCOONNLLKQLYVTL-ZZPGIOIXSA-N
MW441.57 g/mol
LogP4.85
Rot. Bonds11

About methyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methyl-2-[2-[3-(oxolan-2-yl)propoxy]ethyl]but-3-enoate

methyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methyl-2-[2-[3-(oxolan-2-yl)propoxy]ethyl]but-3-enoate (PubChem CID 126630142) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is methyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methyl-2-[2-[3-(oxolan-2-yl)propoxy]ethyl]but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methyl-2-[2-[3-(oxolan-2-yl)propoxy]ethyl]but-3-enoate
PubChem CID126630142
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Namemethyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methyl-2-[2-[3-(oxolan-2-yl)propoxy]ethyl]but-3-enoate
SMILESCOC(=O)C(C)(/C=C/c1ccc2ccc([C@@H](C)O)nc2c1)CCOCCCC1CCCO1
InChIInChI=1S/C26H35NO5/c1-19(28)23-11-10-21-9-8-20(18-24(21)27-23)12-13-26(2,25(29)30-3)14-17-31-15-4-6-22-7-5-16-32-22/h8-13,18-19,22,28H,4-7,14-17H2,1-3H3/b13-12+/t19-,22?,26?/m1/s1
InChIKeyCOONNLLKQLYVTL-ZZPGIOIXSA-N
XLogP4.85
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(oxolan-2-yl)propoxy]benzoate
CID 65158529
(1R)-1-[3-methoxy-4-[3-(oxolan-2-yl)propoxy]phenyl]ethanol
CID 65162787
methyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate
CID 123516232
(1S)-1-[4-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanol
CID 82001183
1-(4-methylquinolin-2-yl)-4-(oxolan-2-yl)butan-1-ol
CID 114754924
3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65161179
4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65158770
(3S)-1-[(2S)-2-[[(2S)-2-[[4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123150615
2-[3-(4-tert-butylphenoxy)propyl]oxolane
CID 65170270
N-(2-methoxyethyl)-2,2-dimethyl-5-(oxolan-2-yl)pentan-1-amine
CID 65165816
2-ethenyl-2-methyl-N-(2-methylpropyl)-5-(oxolan-2-yl)pentan-1-amine
CID 102641532
5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
CID 65163103

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methyl-2-[2-[3-(oxolan-2-yl)propoxy]ethyl]but-3-enoate?
The IUPAC name of methyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methyl-2-[2-[3-(oxolan-2-yl)propoxy]ethyl]but-3-enoate (CID 126630142) is methyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methyl-2-[2-[3-(oxolan-2-yl)propoxy]ethyl]but-3-enoate.
What is the SMILES notation for methyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methyl-2-[2-[3-(oxolan-2-yl)propoxy]ethyl]but-3-enoate?
The canonical SMILES for methyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methyl-2-[2-[3-(oxolan-2-yl)propoxy]ethyl]but-3-enoate is COC(=O)C(C)(/C=C/c1ccc2ccc([C@@H](C)O)nc2c1)CCOCCCC1CCCO1.
What is the InChIKey of methyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methyl-2-[2-[3-(oxolan-2-yl)propoxy]ethyl]but-3-enoate?
The InChIKey is COONNLLKQLYVTL-ZZPGIOIXSA-N. The full InChI is InChI=1S/C26H35NO5/c1-19(28)23-11-10-21-9-8-20(18-24(21)27-23)12-13-26(2,25(29)30-3)14-17-31-15-4-6-22-7-5-16-32-22/h8-13,18-19,22,28H,4-7,14-17H2,1-3H3/b13-12+/t19-,22?,26?/m1/s1.
What are the key properties of methyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methyl-2-[2-[3-(oxolan-2-yl)propoxy]ethyl]but-3-enoate?
methyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methyl-2-[2-[3-(oxolan-2-yl)propoxy]ethyl]but-3-enoate has a molecular weight of 441.57 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methyl-2-[2-[3-(oxolan-2-yl)propoxy]ethyl]but-3-enoate is sourced from PubChem (CID 126630142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).